(5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione

C24H14Cl2N4O8 — CID 126099792

About (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126099792) has the molecular formula C24H14Cl2N4O8 and a molecular weight of 557.30 g/mol. Its IUPAC name is (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 126099792
• Molecular Formula: C24H14Cl2N4O8
• Molecular Weight: 557.30 g/mol
• Exact Mass: 556.02
• IUPAC Name: (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O
• InChI: InChI=1S/C24H14Cl2N4O8/c1-12-17(26)3-2-4-18(12)28-23(32)16(22(31)27-24(28)33)10-13-9-14(25)5-7-20(13)38-21-8-6-15(29(34)35)11-19(21)30(36)37/h2-11H,1H3,(H,27,31,33)/b16-10+
• InChIKey: ZDXQEXPQGMYMTG-MHWRWJLKSA-N
• XLogP: 5.58
• TPSA: 161.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.30
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 126099792) is (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cc(Cl)ccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O.

What is the InChIKey of (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is ZDXQEXPQGMYMTG-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H14Cl2N4O8/c1-12-17(26)3-2-4-18(12)28-23(32)16(22(31)27-24(28)33)10-13-9-14(25)5-7-20(13)38-21-8-6-15(29(34)35)11-19(21)30(36)37/h2-11H,1H3,(H,27,31,33)/b16-10+.

What are the key properties of (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 557.30 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-chloro-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1-(3-chloro-2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126099792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).